Compound Detail
CHEMBL214698
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O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)cc1Br
Basic Information
| ChEMBL ID | CHEMBL214698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEODOYNQKMXKRC-UAKXSSHOSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.1
MW (Da)
-1.86
ALogP
10
HBA
6
HBD
217.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 6 CHEMBL3543 | EC50 | 6.89 | 6.89 | 130.0 | 2 |
| P2Y purinoceptor 6 CHEMBL4714 | EC50 | 6.82 | 6.82 | 151.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | EC50 | 5.43 | 5.43 | 3670.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | EC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 6 | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at rat P2Y6 receptor assessed as IP accumulation by SPA | 17125260 |
| P2Y purinoceptor 6 | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at rat P2Y6 receptor expressed in human 1321N1 cells assessed a... | 20095577 |
| P2Y purinoceptor 6 | EC50 | = | 151.0 | nM | 6.82 | Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
| P2Y purinoceptor 2 | EC50 | = | 3670.0 | nM | 5.43 | Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
| P2Y purinoceptor 4 | EC50 | = | 7200.0 | nM | 5.14 | Agonist activity at human P2Y4 receptor expressed in 1321N1 cells assessed as IP... | 17125260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 6 | 2 |
| 17125260 | 10.1021/jm060848j | Unchecked | 2 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 2 | 1 |
| 17125260 | 10.1021/jm060848j | P2Y purinoceptor 4 | 1 |
| 20095577 | 10.1021/jm901450d | P2Y purinoceptor 6 | 1 |
Data from ChEMBL 36 via Core Engine